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root/group/trunk/OOPSE/libmdtools/InitializeFromFile.cpp
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Comparing trunk/OOPSE/libmdtools/InitializeFromFile.cpp (file contents):
Revision 906 by mmeineke, Thu Jan 8 15:44:47 2004 UTC vs.
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC

# Line 327 | Line 327 | char* InitializeFromFile::parseDumpLine(char* readLine
327    double pos[3]; // position place holders
328    double vel[3]; // velocity placeholders
329    double q[4]; // the quaternions
330 <  double jx, jy, jz; // angular velocity placeholders;
330 >  double ji[3]; // angular velocity placeholders;
331    double qSqr, qLength; // needed to normalize the quaternion vector.
332  
333    Atom **atoms = simnfo->atoms;
# Line 490 | Line 490 | char* InitializeFromFile::parseDumpLine(char* readLine
490                 c_in_name, n_atoms, atomIndex );
491        return strdup( painCave.errMsg );
492      }
493 <    jx = atof( foo );
493 >    ji[0] = atof( foo );
494  
495      foo = strtok(NULL, " ,;\t");
496      if(foo == NULL){
# Line 500 | Line 500 | char* InitializeFromFile::parseDumpLine(char* readLine
500                 c_in_name, n_atoms, atomIndex );
501        return strdup( painCave.errMsg );
502      }
503 <    jy = atof(foo );
503 >    ji[1] = atof(foo );
504  
505      foo = strtok(NULL, " ,;\t");
506      if(foo == NULL){
# Line 510 | Line 510 | char* InitializeFromFile::parseDumpLine(char* readLine
510                 c_in_name, n_atoms, atomIndex );
511        return strdup( painCave.errMsg );
512      }
513 <    jz = atof( foo );
513 >    ji[2] = atof( foo );
514  
515      dAtom = ( DirectionalAtom* )atoms[atomIndex];
516  
# Line 528 | Line 528 | char* InitializeFromFile::parseDumpLine(char* readLine
528  
529      // add the angular velocities
530  
531 <    dAtom->setJx( jx );
532 <    dAtom->setJy( jy );
533 <    dAtom->setJz( jz );
531 >    dAtom->setJ( ji );
532    }
533  
534    // add the positions and velocities to the atom
# Line 618 | Line 616 | char* InitializeFromFile::parseCommentLine(char* readL
616        return NULL;
617      
618      //get eta
619 <    for(int i = 0 ; i < 9; i++){
620 <      foo = strtok(NULL, " ,;\t");
621 <      if(foo == NULL){
622 <        sprintf( painCave.errMsg,
623 <                 "error in reading eta[%d] from %s\n", i, c_in_name );
624 <        return strdup( painCave.errMsg );
619 >    foo = strtok(NULL, " ,;\t\n");
620 >    if(foo != NULL ){
621 >  
622 >      for(int i = 0 ; i < 9; i++){
623 >        
624 >        if(foo == NULL){
625 >          sprintf( painCave.errMsg,
626 >                   "error in reading eta[%d] from %s\n", i, c_in_name );
627 >          return strdup( painCave.errMsg );
628 >        }
629 >        eta[i] = atof( foo );
630 >        foo = strtok(NULL, " ,;\t\n");
631        }
628 –      eta[i] = atof( foo );
632      }
633 +    else
634 +      return NULL;
635      
636      //push eta into SimInfo::properties which can be
637      //retrieved by integrator later

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